1-(3H-benzimidazol-5-yl)-1-[4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]ethane-1,2-diamine

C19H16F3N5S — CID 146422677

IUPAC1-(3H-benzimidazol-5-yl)-1-[4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]ethane-1,2-diamine
SMILESNCC(N)(c1ccc(-c2cnc(C(F)(F)F)s2)cc1)c1ccc2nc[nH]c2c1
InChIInChI=1S/C19H16F3N5S/c20-19(21,22)17-25-8-16(28-17)11-1-3-12(4-2-11)18(24,9-23)13-5-6-14-15(7-13)27-10-26-14/h1-8,10H,9,23-24H2,(H,26,27)
InChIKeyUCJORABATGHGFY-UHFFFAOYSA-N
MW403.43 g/mol
LogP3.87
Rot. Bonds4

About 1-(3H-benzimidazol-5-yl)-1-[4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]ethane-1,2-diamine

1-(3H-benzimidazol-5-yl)-1-[4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]ethane-1,2-diamine (PubChem CID 146422677) has the molecular formula C19H16F3N5S and a molecular weight of 403.43 g/mol. Its IUPAC name is 1-(3H-benzimidazol-5-yl)-1-[4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]ethane-1,2-diamine.

Molecular Properties

Compound Name1-(3H-benzimidazol-5-yl)-1-[4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]ethane-1,2-diamine
PubChem CID146422677
Molecular FormulaC19H16F3N5S
Molecular Weight403.43 g/mol
Exact Mass403.11
IUPAC Name1-(3H-benzimidazol-5-yl)-1-[4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]ethane-1,2-diamine
SMILESNCC(N)(c1ccc(-c2cnc(C(F)(F)F)s2)cc1)c1ccc2nc[nH]c2c1
InChIInChI=1S/C19H16F3N5S/c20-19(21,22)17-25-8-16(28-17)11-1-3-12(4-2-11)18(24,9-23)13-5-6-14-15(7-13)27-10-26-14/h1-8,10H,9,23-24H2,(H,26,27)
InChIKeyUCJORABATGHGFY-UHFFFAOYSA-N
XLogP3.87
TPSA93.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3H-benzimidazol-5-yl)-1-[4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]ethane-1,2-diamine?
The IUPAC name of 1-(3H-benzimidazol-5-yl)-1-[4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]ethane-1,2-diamine (CID 146422677) is 1-(3H-benzimidazol-5-yl)-1-[4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]ethane-1,2-diamine.
What is the SMILES notation for 1-(3H-benzimidazol-5-yl)-1-[4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]ethane-1,2-diamine?
The canonical SMILES for 1-(3H-benzimidazol-5-yl)-1-[4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]ethane-1,2-diamine is NCC(N)(c1ccc(-c2cnc(C(F)(F)F)s2)cc1)c1ccc2nc[nH]c2c1.
What is the InChIKey of 1-(3H-benzimidazol-5-yl)-1-[4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]ethane-1,2-diamine?
The InChIKey is UCJORABATGHGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N5S/c20-19(21,22)17-25-8-16(28-17)11-1-3-12(4-2-11)18(24,9-23)13-5-6-14-15(7-13)27-10-26-14/h1-8,10H,9,23-24H2,(H,26,27).
What are the key properties of 1-(3H-benzimidazol-5-yl)-1-[4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]ethane-1,2-diamine?
1-(3H-benzimidazol-5-yl)-1-[4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]ethane-1,2-diamine has a molecular weight of 403.43 g/mol, XLogP of 3.87, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3H-benzimidazol-5-yl)-1-[4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]ethane-1,2-diamine is sourced from PubChem (CID 146422677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).